N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}cyclohexanamine

• ChemBase编号: 519647
• 分子式: C18H23F2N3
• 平均质量: 319.3921264
• 单一同位素质量: 319.18600419
• SMILES: n1(c(c(cn1)C(NC1CCCCC1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NC1CCCCC1)C
• InChI: InChI=1S/C18H23F2N3/c1-12(22-15-6-4-3-5-7-15)16-11-21-23(13(16)2)18-9-8-14(19)10-17(18)20/h8-12,15,22H,3-7H2,1-2H3
• InChIKey: QARCTVPWRVOIIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}cyclohexanamine
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}cyclohexanamine
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}cyclohexanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1284934
• LogD (pH = 7.4): 2.1219003
• Log P: 4.318224
• 摩尔折射率: 88.6832 cm^3
• 极化性: 34.006336 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.0
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4